ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate

C14H19NO4 — CID 29089244

IUPACethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@](C)([C@@H]2CC=C(C)C(=O)C2)C1
InChIInChI=1S/C14H19NO4/c1-4-18-13(17)11-8-14(3,19-15-11)10-6-5-9(2)12(16)7-10/h5,10H,4,6-8H2,1-3H3/t10-,14+/m1/s1
InChIKeyIMVACIZDBAUCCU-YGRLFVJLSA-N
MW265.31 g/mol
LogP2.01
Rot. Bonds3

About ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate

ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate (PubChem CID 29089244) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
PubChem CID29089244
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@](C)([C@@H]2CC=C(C)C(=O)C2)C1
InChIInChI=1S/C14H19NO4/c1-4-18-13(17)11-8-14(3,19-15-11)10-6-5-9(2)12(16)7-10/h5,10H,4,6-8H2,1-3H3/t10-,14+/m1/s1
InChIKeyIMVACIZDBAUCCU-YGRLFVJLSA-N
XLogP2.01
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-5-(4-methyl-5-oxocyclohex-3-en-1-yl)-4H-1,2-oxazole-3-carboxylic acid
CID 53397149
ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
CID 126965212
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
(5S)-3-ethoxycarbonyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 71351524
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 6451155
ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
CID 131845862
ethyl 7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxylate
CID 15923805
(5R)-5-(1,2-dimethylcyclopropyl)-2-methylcyclohex-2-en-1-one
CID 162016091
3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate
CID 139035483
(5R)-2-methyl-5-trimethylsilylcyclohex-2-en-1-one
CID 15277926
ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate
CID 14590245
9-O-tert-butyl 4-O-ethyl 1-hydroxy-2-oxa-3,9-diazaspiro[5.5]undec-3-ene-4,9-dicarboxylate
CID 134497947

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate (CID 29089244) is ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NO[C@](C)([C@@H]2CC=C(C)C(=O)C2)C1.
What is the InChIKey of ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The InChIKey is IMVACIZDBAUCCU-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-18-13(17)11-8-14(3,19-15-11)10-6-5-9(2)12(16)7-10/h5,10H,4,6-8H2,1-3H3/t10-,14+/m1/s1.
What are the key properties of ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 29089244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).